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Pm2In2H7

Alexandria ALEX

Alex-ID: agm006337377 · Space group: C2/m (#12)

Basic Information

Formula
Pm2In2H7
Alex-ID
agm006337377
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
140.52
ų
Cell a
4.1328
Å
Cell b
6.3805
Å
Cell c
6.3805
Å
α angle
109.66
°
β angle
105.43
°
γ angle
105.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2In2H7
H
7.00 · 63.6%
In
2.00 · 18.2%
Pm
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2889
eV/atom
Formation energy
-0.2030
eV/atom
Corrected total energy
-39.9522
eV
Raw total energy
-39.9522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1214_spg12

Decomposition

InH2 PmH3 In

Computed at

2023-12-31 22:48:01

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337377).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006337377
data_agm006337377
_cell_length_a     4.13285
_cell_length_b     6.38052
_cell_length_c     6.38052
_cell_angle_alpha  109.66145
_cell_angle_beta   105.43270
_cell_angle_gamma  105.43269
_cell_volume       140.52043
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  H1 H 0.16487 0.45436 0.89794 1.00000
  H2 H 0.83513 0.10206 0.54564 1.00000
  H3 H 0.83513 0.54564 0.10206 1.00000
  H4 H 0.16487 0.89794 0.45436 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  H6 H 0.73947 0.49942 0.49942 1.00000
  H7 H 0.26053 0.50058 0.50058 1.00000
  In1 In 0.18862 0.79896 0.79896 1.00000
  In2 In 0.81138 0.20104 0.20104 1.00000
  Pm1 Pm 0.50000 0.30562 0.69438 1.00000
  Pm2 Pm 0.50000 0.69438 0.30562 1.00000
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